ChemSpider 2D Image | 4-Phenylbutyrophenone | C16H16O

4-Phenylbutyrophenone

  • Molecular FormulaC16H16O
  • Average mass224.298 Da
  • Monoisotopic mass224.120117 Da
  • ChemSpider ID71732

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Diphenyl-1-butanon [German] [ACD/IUPAC Name]
1,4-DIPHENYL-1-BUTANONE [ACD/IUPAC Name]
1,4-Diphényl-1-butanone [French] [ACD/IUPAC Name]
1,4-diphenyl-1-butanone|4-PHENYLBUTYROPHENONE
1,4-diphenylbutan-1-one
13211-01-3 [RN]
1-Butanone, 1,4-diphenyl- [ACD/Index Name]
4-Phenylbutyrophenone
5407-91-0 [RN]
"1,4-DIPHENYLBUTAN-1-ONE"
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022005 [DBID]
NSC10735 [DBID]
ZINC01712441 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1901 (estimated with error: 57) NIST Spectra mainlib_63157

    • Retention Index (Linear):

      1851.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 5407910; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 364.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 157.9±17.0 °C
Index of Refraction: 1.566
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.25
ACD/KOC (pH 5.5): 3898.06
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.25
ACD/KOC (pH 7.4): 3898.06
Polar Surface Area: 17 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 214.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.129
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5549 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2879
   Biowin6 (MITI Non-Linear Model):   0.2350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1436
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 8.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  9.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.00779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1134 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6622
      Log Koc:  3.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.820 (BCF = 66.07)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1929  hours   (80.36 days)
    Half-Life from Model Lake : 2.117E+004  hours   (881.9 days)

 Removal In Wastewater Treatment:
    Total removal:              48.52  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.518           19.6         1000       
   Water     14.9            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  8.14            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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